[(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea

C8H14N4O — CID 123883660

IUPAC[(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea
SMILES[C-]#[N+]C/C(=N/NC(N)=O)C(C)(C)C
InChIInChI=1S/C8H14N4O/c1-8(2,3)6(5-10-4)11-12-7(9)13/h5H2,1-3H3,(H3,9,12,13)/b11-6-
InChIKeyCMNQHTTWLKJXPB-WDZFZDKYSA-N
MW182.23 g/mol
LogP0.98
Rot. Bonds2

About [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea

[(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea (PubChem CID 123883660) has the molecular formula C8H14N4O and a molecular weight of 182.23 g/mol. Its IUPAC name is [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea.

Molecular Properties

Compound Name[(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea
PubChem CID123883660
Molecular FormulaC8H14N4O
Molecular Weight182.23 g/mol
Exact Mass182.12
IUPAC Name[(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea
SMILES[C-]#[N+]C/C(=N/NC(N)=O)C(C)(C)C
InChIInChI=1S/C8H14N4O/c1-8(2,3)6(5-10-4)11-12-7(9)13/h5H2,1-3H3,(H3,9,12,13)/b11-6-
InChIKeyCMNQHTTWLKJXPB-WDZFZDKYSA-N
XLogP0.98
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.23
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1E)-N-(carbamoylamino)ethanimidoyl cyanide
CID 55281069
(1-aminoethylideneamino)urea
CID 85436939
(diaminomethylideneamino)urea;hydrochloride
CID 87522234
[(E)-(3-methoxy-3-methylbutan-2-ylidene)amino]urea
CID 122235607
(propan-2-ylideneamino)urea;sulfane;urea
CID 174867107
ethyl (3E)-3-(carbamoylhydrazinylidene)butanoate
CID 5385390
diethyl 2-(carbamoylhydrazinylidene)butanedioate
CID 131879435
(4,4,6-trimethyloct-5-en-7-yn-2-ylideneamino)urea
CID 3312136
[(Z)-[(E)-4,4,6-trimethyloct-5-en-7-yn-2-ylidene]amino]urea
CID 6368260
(2Z)-2-(carbamoylhydrazinylidene)propanoic acid
CID 5484325
[(E)-1-chlorobutan-2-ylideneamino]urea
CID 55303693
4-iodo-1-isocyano-N,3,3-trimethylbutan-2-imine
CID 161303069

Frequently Asked Questions

What is the IUPAC name of [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea?
The IUPAC name of [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea (CID 123883660) is [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea.
What is the SMILES notation for [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea?
The canonical SMILES for [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea is [C-]#[N+]C/C(=N/NC(N)=O)C(C)(C)C.
What is the InChIKey of [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea?
The InChIKey is CMNQHTTWLKJXPB-WDZFZDKYSA-N. The full InChI is InChI=1S/C8H14N4O/c1-8(2,3)6(5-10-4)11-12-7(9)13/h5H2,1-3H3,(H3,9,12,13)/b11-6-.
What are the key properties of [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea?
[(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea has a molecular weight of 182.23 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(1-isocyano-3,3-dimethylbutan-2-ylidene)amino]urea is sourced from PubChem (CID 123883660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).